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IUPAC1,3,7-trimethylpurine-2,6-dione
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C8H10N4O2 | — | pubchem |
| Molecular weight | 194.19 | g/mol | chembl |
| 194.19 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | 352 °F at 760 mmHg (sublimes) (NTP, 1992) | — | pubchem |
| Density | 1.23 at 64 °F (NTP, 1992) - Denser than water; will sink | — | pubchem |
| LogP (experimental) | log Kow = -0.07 | — | pubchem |
| Melting point | 460 °F (NTP, 1992) | — | pubchem |
| Vapor pressure | 0.00000001 [mmHg] | — | pubchem |
| Water solubility | 10 to 50 mg/mL at 73 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | -1.03 | — | chembl |
| XLogP | -0.1 | — | pubchem |
| MolLogP (Crippen) | -1.029 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 6 | — | chembl |
| 3 | — | pubchem | |
| H-bond donors | 0 | — | chembl |
| 0 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 0 | — | chembl |
| 0 | — | pubchem | |
| Polar surface area (TPSA) | 61.82 | Ų | chembl |
| 58.4 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.538 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.375 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 293 | — | pubchem |
| Heavy atom count | 14 | — | pubchem |
| Molar refractivity | 51.2 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 79.03 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 2 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 2 | — | rdkit |
| Heteroatoms | 6 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Amina | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.